N'-[3-hydroxy-4-[methyl(methylsulfonyl)amino]-1-phenylbutan-2-yl]-2,2,3-trimethylbutanediamide

C19H31N3O5S — CID 20702593

IUPACN'-[3-hydroxy-4-[methyl(methylsulfonyl)amino]-1-phenylbutan-2-yl]-2,2,3-trimethylbutanediamide
SMILESCC(C(=O)NC(Cc1ccccc1)C(O)CN(C)S(C)(=O)=O)C(C)(C)C(N)=O
InChIInChI=1S/C19H31N3O5S/c1-13(19(2,3)18(20)25)17(24)21-15(11-14-9-7-6-8-10-14)16(23)12-22(4)28(5,26)27/h6-10,13,15-16,23H,11-12H2,1-5H3,(H2,20,25)(H,21,24)
InChIKeyYIOPSBMIRREOEG-UHFFFAOYSA-N
MW413.54 g/mol
LogP0.11
Rot. Bonds10

About N'-[3-hydroxy-4-[methyl(methylsulfonyl)amino]-1-phenylbutan-2-yl]-2,2,3-trimethylbutanediamide

N'-[3-hydroxy-4-[methyl(methylsulfonyl)amino]-1-phenylbutan-2-yl]-2,2,3-trimethylbutanediamide (PubChem CID 20702593) has the molecular formula C19H31N3O5S and a molecular weight of 413.54 g/mol. Its IUPAC name is N'-[3-hydroxy-4-[methyl(methylsulfonyl)amino]-1-phenylbutan-2-yl]-2,2,3-trimethylbutanediamide.

Molecular Properties

Compound NameN'-[3-hydroxy-4-[methyl(methylsulfonyl)amino]-1-phenylbutan-2-yl]-2,2,3-trimethylbutanediamide
PubChem CID20702593
Molecular FormulaC19H31N3O5S
Molecular Weight413.54 g/mol
Exact Mass413.20
IUPAC NameN'-[3-hydroxy-4-[methyl(methylsulfonyl)amino]-1-phenylbutan-2-yl]-2,2,3-trimethylbutanediamide
SMILESCC(C(=O)NC(Cc1ccccc1)C(O)CN(C)S(C)(=O)=O)C(C)(C)C(N)=O
InChIInChI=1S/C19H31N3O5S/c1-13(19(2,3)18(20)25)17(24)21-15(11-14-9-7-6-8-10-14)16(23)12-22(4)28(5,26)27/h6-10,13,15-16,23H,11-12H2,1-5H3,(H2,20,25)(H,21,24)
InChIKeyYIOPSBMIRREOEG-UHFFFAOYSA-N
XLogP0.11
TPSA129.80 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.54
LogP ≤ 50.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze N'-[3-hydroxy-4-[methyl(methylsulfonyl)amino]-1-phenylbutan-2-yl]-2,2,3-trimethylbutanediamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[[(2S)-4-[benzenesulfonyl(3-methylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-2,2,3-trimethyl-4-oxobutanoic acid
CID 57079868
N-[3-hydroxy-4-[2-methylpropyl(methylsulfonyl)amino]-1-phenylbutan-2-yl]-2-methylpropanamide
CID 70870510
(3S)-4-[[(2R,3S)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]amino]-2,2,3-trimethyl-4-oxobutanoic acid
CID 10053249
methyl 4-[[3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]amino]-2,2,3-trimethyl-4-oxobutanoate
CID 20723650
benzyl 4-[[3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]amino]-2,2,3-trimethyl-4-oxobutanoate
CID 22889432
2-[[2-(dimethylamino)acetyl]amino]-N-[3-hydroxy-4-[3-methylbutyl(methylsulfonyl)amino]-1-phenylbutan-2-yl]-3,3-dimethylbutanamide
CID 23385607
[(2S,3R)-4-[tert-butylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid
CID 22969280
4-[[4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-2,2,3-trimethyl-4-oxobutanoic acid
CID 20723648
(2R)-N-[(2S)-3-hydroxy-4-[2-methylpropyl(methylsulfonyl)amino]-1-phenylbutan-2-yl]-3-methyl-2-[2-(methylamino)propanoylamino]-3-methylsulfonylbutanamide
CID 59890703
tert-butyl N-[2-hydroxy-3-[(2-methyl-3-methylsulfonylpropanoyl)amino]-4-phenylbutyl]-N-(2-methylpropyl)carbamate
CID 18731989
(2S)-N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl(methylsulfonyl)amino]-1-phenylbutan-2-yl]-2-methyl-3-methylsulfinylpropanamide
CID 59886305
N-[(2S)-4-[(4-aminophenyl)sulfonyl-(3-methylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-methyl-3-methylsulfonylpropanamide
CID 57205000

Frequently Asked Questions

What is the IUPAC name of N'-[3-hydroxy-4-[methyl(methylsulfonyl)amino]-1-phenylbutan-2-yl]-2,2,3-trimethylbutanediamide?
The IUPAC name of N'-[3-hydroxy-4-[methyl(methylsulfonyl)amino]-1-phenylbutan-2-yl]-2,2,3-trimethylbutanediamide (CID 20702593) is N'-[3-hydroxy-4-[methyl(methylsulfonyl)amino]-1-phenylbutan-2-yl]-2,2,3-trimethylbutanediamide.
What is the SMILES notation for N'-[3-hydroxy-4-[methyl(methylsulfonyl)amino]-1-phenylbutan-2-yl]-2,2,3-trimethylbutanediamide?
The canonical SMILES for N'-[3-hydroxy-4-[methyl(methylsulfonyl)amino]-1-phenylbutan-2-yl]-2,2,3-trimethylbutanediamide is CC(C(=O)NC(Cc1ccccc1)C(O)CN(C)S(C)(=O)=O)C(C)(C)C(N)=O.
What is the InChIKey of N'-[3-hydroxy-4-[methyl(methylsulfonyl)amino]-1-phenylbutan-2-yl]-2,2,3-trimethylbutanediamide?
The InChIKey is YIOPSBMIRREOEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N3O5S/c1-13(19(2,3)18(20)25)17(24)21-15(11-14-9-7-6-8-10-14)16(23)12-22(4)28(5,26)27/h6-10,13,15-16,23H,11-12H2,1-5H3,(H2,20,25)(H,21,24).
What are the key properties of N'-[3-hydroxy-4-[methyl(methylsulfonyl)amino]-1-phenylbutan-2-yl]-2,2,3-trimethylbutanediamide?
N'-[3-hydroxy-4-[methyl(methylsulfonyl)amino]-1-phenylbutan-2-yl]-2,2,3-trimethylbutanediamide has a molecular weight of 413.54 g/mol, XLogP of 0.11, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[3-hydroxy-4-[methyl(methylsulfonyl)amino]-1-phenylbutan-2-yl]-2,2,3-trimethylbutanediamide is sourced from PubChem (CID 20702593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).